data_7073 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7073 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Structure Determination of a New Protein PF1455 from Backbone-Centered NMR Data and NMR-Assisted Structure Prediction' 'Structure analysis' . 7073 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7073 _Entry.Title ; Structure Determination of a New Protein (PF1455) from Backbone-Centered NMR Data and NMR-Assisted Structure Prediction ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-18 _Entry.Accession_date 2006-04-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Limited amounts of structural data are used to improve an initial homology search and data are subsequently used to produce a structure by data-constarined refinement of an identified structure template ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 James Prestegard . H. . 7073 2 Sonal Bansal . . . 7073 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . SECSG . 7073 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7073 coupling_constants 1 7073 RDCs 1 7073 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 7073 '15N chemical shifts' 68 7073 '1H chemical shifts' 112 7073 'coupling constants' 59 7073 'residual dipolar couplings' 172 7073 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2012-12-07 2006-04-18 update BMRB 'change N to H for: 16 THR N 6.829' 7073 2 . . 2008-07-07 2006-04-18 update BMRB 'complete entry citation' 7073 1 . . 2006-06-27 2006-04-18 original author 'original release' 7073 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7073 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16927360 _Citation.Full_citation . _Citation.Title ; Structure determination of a new protein from backbone-centered NMR data and NMR-assisted structure prediction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 65 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 480 _Citation.Page_last 489 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kristen Mayer . L. . 7073 1 2 Ying Qu . . . 7073 1 3 Sonal Bansal . . . 7073 1 4 Peter LeBlond . D. . 7073 1 5 Frank Jenney . E. Jr. 7073 1 6 P. Brereton P. S. . 7073 1 7 Mike Adams . W. . 7073 1 8 Ying Xu . . . 7073 1 9 James Prestegard . H. . 7073 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7073 _Assembly.ID 1 _Assembly.Name Pfam _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Pfam 1 $Pfam . . yes native no no . . . 7073 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pfam _Entity.Sf_category entity _Entity.Sf_framecode Pfam _Entity.Entry_ID 7073 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PF1455 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AHHHHHHGSKWIKFTTNLTP EEAKIVQYELSTRDEFYRVF INPYAKVAEVVIDDSKVNIE ELKEKLKGEVIEEKEITLEE LI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2F40 . "Structure Of A Novel Protein From Backbone-Centered Nmr Data And Nmr- Assisted Structure Prediction" . . . . . 100.00 96 98.78 100.00 1.11e-49 . . . . 7073 1 2 no GB AAL81579 . "hypothetical protein PF1455 [Pyrococcus furiosus DSM 3638]" . . . . . 89.02 88 98.63 100.00 9.05e-42 . . . . 7073 1 3 no GB AFN04238 . "hypothetical protein PFC_06510 [Pyrococcus furiosus COM1]" . . . . . 89.02 88 98.63 100.00 9.05e-42 . . . . 7073 1 4 no REF NP_579184 . "hypothetical protein PF1455 [Pyrococcus furiosus DSM 3638]" . . . . . 89.02 88 98.63 100.00 9.05e-42 . . . . 7073 1 5 no REF WP_011012602 . "hypothetical protein [Pyrococcus furiosus]" . . . . . 89.02 88 98.63 100.00 9.05e-42 . . . . 7073 1 6 no REF YP_006492530 . "hypothetical protein PFC_06510 [Pyrococcus furiosus COM1]" . . . . . 89.02 88 98.63 100.00 9.05e-42 . . . . 7073 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 7073 1 2 . HIS . 7073 1 3 . HIS . 7073 1 4 . HIS . 7073 1 5 . HIS . 7073 1 6 . HIS . 7073 1 7 . HIS . 7073 1 8 . GLY . 7073 1 9 . SER . 7073 1 10 . LYS . 7073 1 11 . TRP . 7073 1 12 . ILE . 7073 1 13 . LYS . 7073 1 14 . PHE . 7073 1 15 . THR . 7073 1 16 . THR . 7073 1 17 . ASN . 7073 1 18 . LEU . 7073 1 19 . THR . 7073 1 20 . PRO . 7073 1 21 . GLU . 7073 1 22 . GLU . 7073 1 23 . ALA . 7073 1 24 . LYS . 7073 1 25 . ILE . 7073 1 26 . VAL . 7073 1 27 . GLN . 7073 1 28 . TYR . 7073 1 29 . GLU . 7073 1 30 . LEU . 7073 1 31 . SER . 7073 1 32 . THR . 7073 1 33 . ARG . 7073 1 34 . ASP . 7073 1 35 . GLU . 7073 1 36 . PHE . 7073 1 37 . TYR . 7073 1 38 . ARG . 7073 1 39 . VAL . 7073 1 40 . PHE . 7073 1 41 . ILE . 7073 1 42 . ASN . 7073 1 43 . PRO . 7073 1 44 . TYR . 7073 1 45 . ALA . 7073 1 46 . LYS . 7073 1 47 . VAL . 7073 1 48 . ALA . 7073 1 49 . GLU . 7073 1 50 . VAL . 7073 1 51 . VAL . 7073 1 52 . ILE . 7073 1 53 . ASP . 7073 1 54 . ASP . 7073 1 55 . SER . 7073 1 56 . LYS . 7073 1 57 . VAL . 7073 1 58 . ASN . 7073 1 59 . ILE . 7073 1 60 . GLU . 7073 1 61 . GLU . 7073 1 62 . LEU . 7073 1 63 . LYS . 7073 1 64 . GLU . 7073 1 65 . LYS . 7073 1 66 . LEU . 7073 1 67 . LYS . 7073 1 68 . GLY . 7073 1 69 . GLU . 7073 1 70 . VAL . 7073 1 71 . ILE . 7073 1 72 . GLU . 7073 1 73 . GLU . 7073 1 74 . LYS . 7073 1 75 . GLU . 7073 1 76 . ILE . 7073 1 77 . THR . 7073 1 78 . LEU . 7073 1 79 . GLU . 7073 1 80 . GLU . 7073 1 81 . LEU . 7073 1 82 . ILE . 7073 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 7073 1 . HIS 2 2 7073 1 . HIS 3 3 7073 1 . HIS 4 4 7073 1 . HIS 5 5 7073 1 . HIS 6 6 7073 1 . HIS 7 7 7073 1 . GLY 8 8 7073 1 . SER 9 9 7073 1 . LYS 10 10 7073 1 . TRP 11 11 7073 1 . ILE 12 12 7073 1 . LYS 13 13 7073 1 . PHE 14 14 7073 1 . THR 15 15 7073 1 . THR 16 16 7073 1 . ASN 17 17 7073 1 . LEU 18 18 7073 1 . THR 19 19 7073 1 . PRO 20 20 7073 1 . GLU 21 21 7073 1 . GLU 22 22 7073 1 . ALA 23 23 7073 1 . LYS 24 24 7073 1 . ILE 25 25 7073 1 . VAL 26 26 7073 1 . GLN 27 27 7073 1 . TYR 28 28 7073 1 . GLU 29 29 7073 1 . LEU 30 30 7073 1 . SER 31 31 7073 1 . THR 32 32 7073 1 . ARG 33 33 7073 1 . ASP 34 34 7073 1 . GLU 35 35 7073 1 . PHE 36 36 7073 1 . TYR 37 37 7073 1 . ARG 38 38 7073 1 . VAL 39 39 7073 1 . PHE 40 40 7073 1 . ILE 41 41 7073 1 . ASN 42 42 7073 1 . PRO 43 43 7073 1 . TYR 44 44 7073 1 . ALA 45 45 7073 1 . LYS 46 46 7073 1 . VAL 47 47 7073 1 . ALA 48 48 7073 1 . GLU 49 49 7073 1 . VAL 50 50 7073 1 . VAL 51 51 7073 1 . ILE 52 52 7073 1 . ASP 53 53 7073 1 . ASP 54 54 7073 1 . SER 55 55 7073 1 . LYS 56 56 7073 1 . VAL 57 57 7073 1 . ASN 58 58 7073 1 . ILE 59 59 7073 1 . GLU 60 60 7073 1 . GLU 61 61 7073 1 . LEU 62 62 7073 1 . LYS 63 63 7073 1 . GLU 64 64 7073 1 . LYS 65 65 7073 1 . LEU 66 66 7073 1 . LYS 67 67 7073 1 . GLY 68 68 7073 1 . GLU 69 69 7073 1 . VAL 70 70 7073 1 . ILE 71 71 7073 1 . GLU 72 72 7073 1 . GLU 73 73 7073 1 . LYS 74 74 7073 1 . GLU 75 75 7073 1 . ILE 76 76 7073 1 . THR 77 77 7073 1 . LEU 78 78 7073 1 . GLU 79 79 7073 1 . GLU 80 80 7073 1 . LEU 81 81 7073 1 . ILE 82 82 7073 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7073 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Pfam . 2261 . no . 'Pyrococcus furiosus' . . Archaea . Pyrococcus furiosus . . . . . . . . . . . . . . . . . . . . . 7073 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7073 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Pfam . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7073 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7073 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2mM PF1455 U-15N/16%13C; 20mM Tris; 70mM NaCl; 3% C12E5/hexanol' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PF1455 '[U-15N; U-16% 13C]' . . 1 $Pfam . . 1.2 . . mM . . . . 7073 1 2 Tris . . . . . . . 20 . . mM . . . . 7073 1 3 NaCl . . . . . . . 70 . . mM . . . . 7073 1 4 C12E5/hexanol . . . . . . . 3 . . % . . . . 7073 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7073 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM PF1455 U-15N; 20mM Tris; 70mM NaCl;' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PF1455 [U-15N] . . 1 $Pfam . . 2 . . mM . . . . 7073 2 2 Tris . . . . . . . 20 . . mM . . . . 7073 2 3 NaCl . . . . . . . 70 . . mM . . . . 7073 2 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7073 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.14mM PF1455 U-15N/16%13C; 11mM Tris; 40mM NaCl; 10mg/ml Phage' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PF1455 '[U-15N; U-16% 13C]' . . 1 $Pfam . . 1.14 . . mM . . . . 7073 3 2 Tris . . . . . . . 11 . . mM . . . . 7073 3 3 NaCl . . . . . . . 40 . . mM . . . . 7073 3 4 Phage . . . . . . . 10 . . mg/ml . . . . 7073 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7073 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.0 pH 7073 1 temperature 298 . K 7073 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7073 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7073 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H15N IPAP HSQC_(example)' yes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7073 1 2 HNHA yes . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7073 1 3 'soft HNCA ECOSY' yes . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7073 1 4 'NOESY-15N edited' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7073 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7073 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7073 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 7073 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7073 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7073 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 2 $sample_1 isotropic 7073 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 SER H H 1 8.303 0.048 . 1 . . . . 9 SER H . 7073 1 2 . 1 1 9 9 SER CA C 13 58.035 0.01 . 1 . . . . 9 SER CA . 7073 1 3 . 1 1 9 9 SER N N 15 114.981 0.01 . 1 . . . . 9 SER N . 7073 1 4 . 1 1 10 10 LYS H H 1 8.859 0.048 . 1 . . . . 10 LYS H . 7073 1 5 . 1 1 10 10 LYS HA H 1 5.063 0.048 . 1 . . . . 10 LYS HA . 7073 1 6 . 1 1 10 10 LYS CA C 13 55.34 0.01 . 1 . . . . 10 LYS CA . 7073 1 7 . 1 1 10 10 LYS N N 15 122.441 0.01 . 1 . . . . 10 LYS N . 7073 1 8 . 1 1 11 11 TRP H H 1 9.224 0.048 . 1 . . . . 11 TRP H . 7073 1 9 . 1 1 11 11 TRP HA H 1 5.063 0.048 . 1 . . . . 11 TRP HA . 7073 1 10 . 1 1 11 11 TRP CA C 13 55.457 0.01 . 1 . . . . 11 TRP CA . 7073 1 11 . 1 1 11 11 TRP N N 15 127.156 0.01 . 1 . . . . 11 TRP N . 7073 1 12 . 1 1 12 12 ILE H H 1 8.57 0.048 . 1 . . . . 12 ILE H . 7073 1 13 . 1 1 12 12 ILE CA C 13 60.529 0.01 . 1 . . . . 12 ILE CA . 7073 1 14 . 1 1 12 12 ILE N N 15 125.022 0.01 . 1 . . . . 12 ILE N . 7073 1 15 . 1 1 13 13 LYS H H 1 8.153 0.048 . 1 . . . . 13 LYS H . 7073 1 16 . 1 1 13 13 LYS HA H 1 4.912 0.048 . 1 . . . . 13 LYS HA . 7073 1 17 . 1 1 13 13 LYS CA C 13 54.105 0.01 . 1 . . . . 13 LYS CA . 7073 1 18 . 1 1 13 13 LYS N N 15 126.425 0.01 . 1 . . . . 13 LYS N . 7073 1 19 . 1 1 14 14 PHE H H 1 9.67 0.048 . 1 . . . . 14 PHE H . 7073 1 20 . 1 1 14 14 PHE HA H 1 5.586 0.048 . 1 . . . . 14 PHE HA . 7073 1 21 . 1 1 14 14 PHE CA C 13 56.59 0.01 . 1 . . . . 14 PHE CA . 7073 1 22 . 1 1 14 14 PHE N N 15 126.109 0.01 . 1 . . . . 14 PHE N . 7073 1 23 . 1 1 15 15 THR H H 1 8.92 0.048 . 1 . . . . 15 THR H . 7073 1 24 . 1 1 15 15 THR HA H 1 5.045 0.048 . 1 . . . . 15 THR HA . 7073 1 25 . 1 1 15 15 THR CA C 13 61.701 0.01 . 1 . . . . 15 THR CA . 7073 1 26 . 1 1 15 15 THR N N 15 110.504 0.01 . 1 . . . . 15 THR N . 7073 1 27 . 1 1 16 16 THR HA H 1 4.646 0.048 . 1 . . . . 16 THR HA . 7073 1 28 . 1 1 16 16 THR CA C 13 60.296 0.01 . 1 . . . . 16 THR CA . 7073 1 29 . 1 1 16 16 THR H H 1 6.829 0.048 . 1 . . . . 16 THR N . 7073 1 30 . 1 1 17 17 ASN H H 1 7.317 0.048 . 1 . . . . 17 ASN H . 7073 1 31 . 1 1 17 17 ASN HA H 1 5.139 0.048 . 1 . . . . 17 ASN HA . 7073 1 32 . 1 1 17 17 ASN CA C 13 52.266 0.01 . 1 . . . . 17 ASN CA . 7073 1 33 . 1 1 17 17 ASN N N 15 122.854 0.01 . 1 . . . . 17 ASN N . 7073 1 34 . 1 1 18 18 LEU H H 1 7.867 0.048 . 1 . . . . 18 LEU H . 7073 1 35 . 1 1 18 18 LEU HA H 1 4.289 0.048 . 1 . . . . 18 LEU HA . 7073 1 36 . 1 1 18 18 LEU CA C 13 55.469 0.01 . 1 . . . . 18 LEU CA . 7073 1 37 . 1 1 18 18 LEU N N 15 121.903 0.01 . 1 . . . . 18 LEU N . 7073 1 38 . 1 1 19 19 THR H H 1 8.728 0.048 . 1 . . . . 19 THR H . 7073 1 39 . 1 1 19 19 THR HA H 1 4.571 0.048 . 1 . . . . 19 THR HA . 7073 1 40 . 1 1 19 19 THR CA C 13 60.396 0.01 . 1 . . . . 19 THR CA . 7073 1 41 . 1 1 19 19 THR N N 15 112.922 0.01 . 1 . . . . 19 THR N . 7073 1 42 . 1 1 21 21 GLU CA C 13 60.109 0.01 . 1 . . . . 21 GLU CA . 7073 1 43 . 1 1 21 21 GLU N N 15 116.134 0.01 . 1 . . . . 21 GLU N . 7073 1 44 . 1 1 22 22 GLU H H 1 8.624 0.048 . 1 . . . . 22 GLU H . 7073 1 45 . 1 1 22 22 GLU CA C 13 58.618 0.01 . 1 . . . . 22 GLU CA . 7073 1 46 . 1 1 22 22 GLU N N 15 118.933 0.01 . 1 . . . . 22 GLU N . 7073 1 47 . 1 1 23 23 ALA H H 1 9.064 0.048 . 1 . . . . 23 ALA H . 7073 1 48 . 1 1 23 23 ALA HA H 1 3.735 0.048 . 1 . . . . 23 ALA HA . 7073 1 49 . 1 1 23 23 ALA CA C 13 55.089 0.01 . 1 . . . . 23 ALA CA . 7073 1 50 . 1 1 23 23 ALA N N 15 119.725 0.01 . 1 . . . . 23 ALA N . 7073 1 51 . 1 1 24 24 LYS H H 1 7.298 0.048 . 1 . . . . 24 LYS H . 7073 1 52 . 1 1 24 24 LYS HA H 1 3.941 0.048 . 1 . . . . 24 LYS HA . 7073 1 53 . 1 1 24 24 LYS CA C 13 59.632 0.01 . 1 . . . . 24 LYS CA . 7073 1 54 . 1 1 24 24 LYS N N 15 115.914 0.01 . 1 . . . . 24 LYS N . 7073 1 55 . 1 1 25 25 ILE H H 1 6.935 0.048 . 1 . . . . 25 ILE H . 7073 1 56 . 1 1 25 25 ILE HA H 1 3.809 0.048 . 1 . . . . 25 ILE HA . 7073 1 57 . 1 1 25 25 ILE CA C 13 64.174 0.01 . 1 . . . . 25 ILE CA . 7073 1 58 . 1 1 25 25 ILE N N 15 119.258 0.01 . 1 . . . . 25 ILE N . 7073 1 59 . 1 1 26 26 VAL H H 1 8.31 0.048 . 1 . . . . 26 VAL H . 7073 1 60 . 1 1 26 26 VAL HA H 1 3.568 0.048 . 1 . . . . 26 VAL HA . 7073 1 61 . 1 1 26 26 VAL CA C 13 66.653 0.01 . 1 . . . . 26 VAL CA . 7073 1 62 . 1 1 26 26 VAL N N 15 120.817 0.01 . 1 . . . . 26 VAL N . 7073 1 63 . 1 1 27 27 GLN H H 1 8.624 0.048 . 1 . . . . 27 GLN H . 7073 1 64 . 1 1 27 27 GLN CA C 13 60.286 0.01 . 1 . . . . 27 GLN CA . 7073 1 65 . 1 1 27 27 GLN N N 15 118.202 0.01 . 1 . . . . 27 GLN N . 7073 1 66 . 1 1 28 28 TYR H H 1 7.382 0.048 . 1 . . . . 28 TYR H . 7073 1 67 . 1 1 28 28 TYR HA H 1 4.103 0.048 . 1 . . . . 28 TYR HA . 7073 1 68 . 1 1 28 28 TYR CA C 13 61.362 0.01 . 1 . . . . 28 TYR CA . 7073 1 69 . 1 1 28 28 TYR N N 15 118.607 0.01 . 1 . . . . 28 TYR N . 7073 1 70 . 1 1 29 29 GLU H H 1 8.356 0.048 . 1 . . . . 29 GLU H . 7073 1 71 . 1 1 29 29 GLU HA H 1 3.612 0.048 . 1 . . . . 29 GLU HA . 7073 1 72 . 1 1 29 29 GLU CA C 13 59.697 0.01 . 1 . . . . 29 GLU CA . 7073 1 73 . 1 1 29 29 GLU N N 15 120.099 0.01 . 1 . . . . 29 GLU N . 7073 1 74 . 1 1 30 30 LEU H H 1 8.367 0.048 . 1 . . . . 30 LEU H . 7073 1 75 . 1 1 30 30 LEU HA H 1 3.468 0.048 . 1 . . . . 30 LEU HA . 7073 1 76 . 1 1 30 30 LEU CA C 13 57.257 0.01 . 1 . . . . 30 LEU CA . 7073 1 77 . 1 1 30 30 LEU N N 15 115.793 0.01 . 1 . . . . 30 LEU N . 7073 1 78 . 1 1 31 31 SER H H 1 7.69 0.048 . 1 . . . . 31 SER H . 7073 1 79 . 1 1 31 31 SER HA H 1 4.068 0.048 . 1 . . . . 31 SER HA . 7073 1 80 . 1 1 31 31 SER CA C 13 61.456 0.01 . 1 . . . . 31 SER CA . 7073 1 81 . 1 1 31 31 SER N N 15 111.184 0.01 . 1 . . . . 31 SER N . 7073 1 82 . 1 1 32 32 THR H H 1 7.063 0.048 . 1 . . . . 32 THR H . 7073 1 83 . 1 1 32 32 THR HA H 1 4.222 0.048 . 1 . . . . 32 THR HA . 7073 1 84 . 1 1 32 32 THR CA C 13 62.292 0.01 . 1 . . . . 32 THR CA . 7073 1 85 . 1 1 32 32 THR N N 15 109.613 0.01 . 1 . . . . 32 THR N . 7073 1 86 . 1 1 33 33 ARG H H 1 7.424 0.048 . 1 . . . . 33 ARG H . 7073 1 87 . 1 1 33 33 ARG CA C 13 55.973 0.01 . 1 . . . . 33 ARG CA . 7073 1 88 . 1 1 33 33 ARG N N 15 122.98 0.01 . 1 . . . . 33 ARG N . 7073 1 89 . 1 1 34 34 ASP H H 1 8.716 0.048 . 1 . . . . 34 ASP H . 7073 1 90 . 1 1 34 34 ASP CA C 13 57.081 0.01 . 1 . . . . 34 ASP CA . 7073 1 91 . 1 1 34 34 ASP N N 15 123.407 0.01 . 1 . . . . 34 ASP N . 7073 1 92 . 1 1 36 36 PHE H H 1 7.482 0.048 . 1 . . . . 36 PHE H . 7073 1 93 . 1 1 36 36 PHE CA C 13 57.302 0.01 . 1 . . . . 36 PHE CA . 7073 1 94 . 1 1 36 36 PHE N N 15 118.291 0.01 . 1 . . . . 36 PHE N . 7073 1 95 . 1 1 37 37 TYR H H 1 8.599 0.048 . 1 . . . . 37 TYR H . 7073 1 96 . 1 1 37 37 TYR HA H 1 4.527 0.048 . 1 . . . . 37 TYR HA . 7073 1 97 . 1 1 37 37 TYR CA C 13 57.337 0.01 . 1 . . . . 37 TYR CA . 7073 1 98 . 1 1 37 37 TYR N N 15 122.947 0.01 . 1 . . . . 37 TYR N . 7073 1 99 . 1 1 38 38 ARG H H 1 7.809 0.048 . 1 . . . . 38 ARG H . 7073 1 100 . 1 1 38 38 ARG CA C 13 55.526 0.01 . 1 . . . . 38 ARG CA . 7073 1 101 . 1 1 38 38 ARG N N 15 115.448 0.01 . 1 . . . . 38 ARG N . 7073 1 102 . 1 1 40 40 PHE H H 1 9.101 0.048 . 1 . . . . 40 PHE H . 7073 1 103 . 1 1 40 40 PHE CA C 13 56.739 0.01 . 1 . . . . 40 PHE CA . 7073 1 104 . 1 1 40 40 PHE N N 15 127.638 0.01 . 1 . . . . 40 PHE N . 7073 1 105 . 1 1 41 41 ILE H H 1 8.44 0.048 . 1 . . . . 41 ILE H . 7073 1 106 . 1 1 41 41 ILE CA C 13 61.332 0.01 . 1 . . . . 41 ILE CA . 7073 1 107 . 1 1 41 41 ILE N N 15 125.281 0.01 . 1 . . . . 41 ILE N . 7073 1 108 . 1 1 42 42 ASN H H 1 8.885 0.048 . 1 . . . . 42 ASN H . 7073 1 109 . 1 1 42 42 ASN HA H 1 5.224 0.048 . 1 . . . . 42 ASN HA . 7073 1 110 . 1 1 42 42 ASN CA C 13 48.645 0.01 . 1 . . . . 42 ASN CA . 7073 1 111 . 1 1 42 42 ASN N N 15 123.858 0.01 . 1 . . . . 42 ASN N . 7073 1 112 . 1 1 44 44 TYR H H 1 7.684 0.048 . 1 . . . . 44 TYR H . 7073 1 113 . 1 1 44 44 TYR HA H 1 4.366 0.048 . 1 . . . . 44 TYR HA . 7073 1 114 . 1 1 44 44 TYR CA C 13 59.98 0.01 . 1 . . . . 44 TYR CA . 7073 1 115 . 1 1 44 44 TYR N N 15 119.256 0.01 . 1 . . . . 44 TYR N . 7073 1 116 . 1 1 45 45 ALA H H 1 7.108 0.048 . 1 . . . . 45 ALA H . 7073 1 117 . 1 1 45 45 ALA CA C 13 51.513 0.01 . 1 . . . . 45 ALA CA . 7073 1 118 . 1 1 45 45 ALA N N 15 119.865 0.01 . 1 . . . . 45 ALA N . 7073 1 119 . 1 1 46 46 LYS H H 1 7.598 0.048 . 1 . . . . 46 LYS H . 7073 1 120 . 1 1 46 46 LYS HA H 1 3.693 0.048 . 1 . . . . 46 LYS HA . 7073 1 121 . 1 1 46 46 LYS CA C 13 58.305 0.01 . 1 . . . . 46 LYS CA . 7073 1 122 . 1 1 46 46 LYS N N 15 112.81 0.01 . 1 . . . . 46 LYS N . 7073 1 123 . 1 1 47 47 VAL H H 1 7.737 0.048 . 1 . . . . 47 VAL H . 7073 1 124 . 1 1 47 47 VAL HA H 1 5.309 0.048 . 1 . . . . 47 VAL HA . 7073 1 125 . 1 1 47 47 VAL CA C 13 59.692 0.01 . 1 . . . . 47 VAL CA . 7073 1 126 . 1 1 47 47 VAL N N 15 114.034 0.01 . 1 . . . . 47 VAL N . 7073 1 127 . 1 1 48 48 ALA H H 1 9.214 0.048 . 1 . . . . 48 ALA H . 7073 1 128 . 1 1 48 48 ALA HA H 1 5.18 0.048 . 1 . . . . 48 ALA HA . 7073 1 129 . 1 1 48 48 ALA CA C 13 49.933 0.01 . 1 . . . . 48 ALA CA . 7073 1 130 . 1 1 48 48 ALA N N 15 124.741 0.01 . 1 . . . . 48 ALA N . 7073 1 131 . 1 1 49 49 GLU H H 1 9.393 0.048 . 1 . . . . 49 GLU H . 7073 1 132 . 1 1 49 49 GLU HA H 1 5.507 0.048 . 1 . . . . 49 GLU HA . 7073 1 133 . 1 1 49 49 GLU CA C 13 55.076 0.01 . 1 . . . . 49 GLU CA . 7073 1 134 . 1 1 49 49 GLU N N 15 118.93 0.01 . 1 . . . . 49 GLU N . 7073 1 135 . 1 1 50 50 VAL H H 1 8.839 0.048 . 1 . . . . 50 VAL H . 7073 1 136 . 1 1 50 50 VAL HA H 1 5.375 0.048 . 1 . . . . 50 VAL HA . 7073 1 137 . 1 1 50 50 VAL CA C 13 58.088 0.01 . 1 . . . . 50 VAL CA . 7073 1 138 . 1 1 50 50 VAL N N 15 113.17 0.01 . 1 . . . . 50 VAL N . 7073 1 139 . 1 1 51 51 VAL H H 1 8.478 0.048 . 1 . . . . 51 VAL H . 7073 1 140 . 1 1 51 51 VAL CA C 13 61.946 0.01 . 1 . . . . 51 VAL CA . 7073 1 141 . 1 1 51 51 VAL N N 15 120.353 0.01 . 1 . . . . 51 VAL N . 7073 1 142 . 1 1 52 52 ILE H H 1 9.176 0.048 . 1 . . . . 52 ILE H . 7073 1 143 . 1 1 52 52 ILE HA H 1 5.152 0.048 . 1 . . . . 52 ILE HA . 7073 1 144 . 1 1 52 52 ILE CA C 13 58.757 0.01 . 1 . . . . 52 ILE CA . 7073 1 145 . 1 1 52 52 ILE N N 15 120.079 0.01 . 1 . . . . 52 ILE N . 7073 1 146 . 1 1 53 53 ASP H H 1 7.796 0.048 . 1 . . . . 53 ASP H . 7073 1 147 . 1 1 53 53 ASP CA C 13 53.405 0.01 . 1 . . . . 53 ASP CA . 7073 1 148 . 1 1 53 53 ASP N N 15 119.997 0.01 . 1 . . . . 53 ASP N . 7073 1 149 . 1 1 54 54 ASP H H 1 8.573 0.048 . 1 . . . . 54 ASP H . 7073 1 150 . 1 1 54 54 ASP HA H 1 4.134 0.048 . 1 . . . . 54 ASP HA . 7073 1 151 . 1 1 54 54 ASP CA C 13 55.896 0.01 . 1 . . . . 54 ASP CA . 7073 1 152 . 1 1 54 54 ASP N N 15 124.024 0.01 . 1 . . . . 54 ASP N . 7073 1 153 . 1 1 55 55 SER H H 1 8.553 0.048 . 1 . . . . 55 SER H . 7073 1 154 . 1 1 55 55 SER HA H 1 4.307 0.048 . 1 . . . . 55 SER HA . 7073 1 155 . 1 1 55 55 SER CA C 13 60.303 0.01 . 1 . . . . 55 SER CA . 7073 1 156 . 1 1 55 55 SER N N 15 114.92 0.01 . 1 . . . . 55 SER N . 7073 1 157 . 1 1 56 56 LYS H H 1 7.503 0.048 . 1 . . . . 56 LYS H . 7073 1 158 . 1 1 56 56 LYS HA H 1 4.476 0.048 . 1 . . . . 56 LYS HA . 7073 1 159 . 1 1 56 56 LYS CA C 13 55.603 0.01 . 1 . . . . 56 LYS CA . 7073 1 160 . 1 1 56 56 LYS N N 15 119.608 0.01 . 1 . . . . 56 LYS N . 7073 1 161 . 1 1 57 57 VAL H H 1 7.082 0.048 . 1 . . . . 57 VAL H . 7073 1 162 . 1 1 57 57 VAL HA H 1 3.982 0.048 . 1 . . . . 57 VAL HA . 7073 1 163 . 1 1 57 57 VAL CA C 13 61.945 0.01 . 1 . . . . 57 VAL CA . 7073 1 164 . 1 1 57 57 VAL N N 15 118.764 0.01 . 1 . . . . 57 VAL N . 7073 1 165 . 1 1 59 59 ILE H H 1 9.031 0.048 . 1 . . . . 59 ILE H . 7073 1 166 . 1 1 59 59 ILE CA C 13 62.901 0.01 . 1 . . . . 59 ILE CA . 7073 1 167 . 1 1 59 59 ILE N N 15 127.726 0.01 . 1 . . . . 59 ILE N . 7073 1 168 . 1 1 60 60 GLU H H 1 8.144 0.048 . 1 . . . . 60 GLU H . 7073 1 169 . 1 1 60 60 GLU HA H 1 4.015 0.048 . 1 . . . . 60 GLU HA . 7073 1 170 . 1 1 60 60 GLU CA C 13 59.725 0.01 . 1 . . . . 60 GLU CA . 7073 1 171 . 1 1 60 60 GLU N N 15 119.913 0.01 . 1 . . . . 60 GLU N . 7073 1 172 . 1 1 61 61 GLU H H 1 7.572 0.048 . 1 . . . . 61 GLU H . 7073 1 173 . 1 1 61 61 GLU CA C 13 58.746 0.01 . 1 . . . . 61 GLU CA . 7073 1 174 . 1 1 61 61 GLU N N 15 119.799 0.01 . 1 . . . . 61 GLU N . 7073 1 175 . 1 1 62 62 LEU H H 1 7.678 0.048 . 1 . . . . 62 LEU H . 7073 1 176 . 1 1 62 62 LEU HA H 1 3.873 0.048 . 1 . . . . 62 LEU HA . 7073 1 177 . 1 1 62 62 LEU CA C 13 57.79 0.01 . 1 . . . . 62 LEU CA . 7073 1 178 . 1 1 62 62 LEU N N 15 120.737 0.01 . 1 . . . . 62 LEU N . 7073 1 179 . 1 1 63 63 LYS H H 1 8.499 0.048 . 1 . . . . 63 LYS H . 7073 1 180 . 1 1 63 63 LYS HA H 1 3.529 0.048 . 1 . . . . 63 LYS HA . 7073 1 181 . 1 1 63 63 LYS CA C 13 60.632 0.01 . 1 . . . . 63 LYS CA . 7073 1 182 . 1 1 63 63 LYS N N 15 117.938 0.01 . 1 . . . . 63 LYS N . 7073 1 183 . 1 1 64 64 GLU H H 1 7.233 0.048 . 1 . . . . 64 GLU H . 7073 1 184 . 1 1 64 64 GLU HA H 1 4.064 0.048 . 1 . . . . 64 GLU HA . 7073 1 185 . 1 1 64 64 GLU CA C 13 59.056 0.01 . 1 . . . . 64 GLU CA . 7073 1 186 . 1 1 64 64 GLU N N 15 116.776 0.01 . 1 . . . . 64 GLU N . 7073 1 187 . 1 1 65 65 LYS H H 1 8.095 0.048 . 1 . . . . 65 LYS H . 7073 1 188 . 1 1 65 65 LYS HA H 1 3.904 0.048 . 1 . . . . 65 LYS HA . 7073 1 189 . 1 1 65 65 LYS CA C 13 58.427 0.01 . 1 . . . . 65 LYS CA . 7073 1 190 . 1 1 65 65 LYS N N 15 120.335 0.01 . 1 . . . . 65 LYS N . 7073 1 191 . 1 1 66 66 LEU H H 1 7.845 0.048 . 1 . . . . 66 LEU H . 7073 1 192 . 1 1 66 66 LEU HA H 1 3.981 0.048 . 1 . . . . 66 LEU HA . 7073 1 193 . 1 1 66 66 LEU CA C 13 54.215 0.01 . 1 . . . . 66 LEU CA . 7073 1 194 . 1 1 66 66 LEU N N 15 112.02 0.01 . 1 . . . . 66 LEU N . 7073 1 195 . 1 1 67 67 LYS H H 1 7.734 0.048 . 1 . . . . 67 LYS H . 7073 1 196 . 1 1 67 67 LYS HA H 1 3.898 0.048 . 1 . . . . 67 LYS HA . 7073 1 197 . 1 1 67 67 LYS CA C 13 56.723 0.01 . 1 . . . . 67 LYS CA . 7073 1 198 . 1 1 67 67 LYS N N 15 118.982 0.01 . 1 . . . . 67 LYS N . 7073 1 199 . 1 1 68 68 GLY H H 1 7.91 0.048 . 2 . . . . 68 GLY H . 7073 1 200 . 1 1 68 68 GLY CA C 13 45.722 0.01 . 2 . . . . 68 GLY CA . 7073 1 201 . 1 1 68 68 GLY N N 15 104.542 0.01 . 2 . . . . 68 GLY N . 7073 1 202 . 1 1 69 69 GLU H H 1 8.049 0.048 . 1 . . . . 69 GLU H . 7073 1 203 . 1 1 69 69 GLU CA C 13 53.847 0.01 . 1 . . . . 69 GLU CA . 7073 1 204 . 1 1 69 69 GLU N N 15 115.475 0.01 . 1 . . . . 69 GLU N . 7073 1 205 . 1 1 70 70 VAL H H 1 8.848 0.048 . 1 . . . . 70 VAL H . 7073 1 206 . 1 1 70 70 VAL HA H 1 3.16 0.048 . 1 . . . . 70 VAL HA . 7073 1 207 . 1 1 70 70 VAL CA C 13 64.583 0.01 . 1 . . . . 70 VAL CA . 7073 1 208 . 1 1 70 70 VAL N N 15 121.857 0.01 . 1 . . . . 70 VAL N . 7073 1 209 . 1 1 71 71 ILE H H 1 9.452 0.048 . 1 . . . . 71 ILE H . 7073 1 210 . 1 1 71 71 ILE HA H 1 4.17 0.048 . 1 . . . . 71 ILE HA . 7073 1 211 . 1 1 71 71 ILE CA C 13 62.715 0.01 . 1 . . . . 71 ILE CA . 7073 1 212 . 1 1 71 71 ILE N N 15 126.344 0.01 . 1 . . . . 71 ILE N . 7073 1 213 . 1 1 72 72 GLU H H 1 7.512 0.048 . 1 . . . . 72 GLU H . 7073 1 214 . 1 1 72 72 GLU HA H 1 4.521 0.048 . 1 . . . . 72 GLU HA . 7073 1 215 . 1 1 72 72 GLU CA C 13 55.765 0.01 . 1 . . . . 72 GLU CA . 7073 1 216 . 1 1 72 72 GLU N N 15 117.519 0.01 . 1 . . . . 72 GLU N . 7073 1 217 . 1 1 73 73 GLU H H 1 8.443 0.048 . 1 . . . . 73 GLU H . 7073 1 218 . 1 1 73 73 GLU HA H 1 5.35 0.048 . 1 . . . . 73 GLU HA . 7073 1 219 . 1 1 73 73 GLU CA C 13 54.772 0.01 . 1 . . . . 73 GLU CA . 7073 1 220 . 1 1 73 73 GLU N N 15 118.586 0.01 . 1 . . . . 73 GLU N . 7073 1 221 . 1 1 74 74 LYS H H 1 9.581 0.048 . 1 . . . . 74 LYS H . 7073 1 222 . 1 1 74 74 LYS HA H 1 4.705 0.048 . 1 . . . . 74 LYS HA . 7073 1 223 . 1 1 74 74 LYS CA C 13 56.315 0.01 . 1 . . . . 74 LYS CA . 7073 1 224 . 1 1 74 74 LYS N N 15 120.691 0.01 . 1 . . . . 74 LYS N . 7073 1 225 . 1 1 75 75 GLU H H 1 8.808 0.048 . 1 . . . . 75 GLU H . 7073 1 226 . 1 1 75 75 GLU HA H 1 4.593 0.048 . 1 . . . . 75 GLU HA . 7073 1 227 . 1 1 75 75 GLU CA C 13 57.179 0.01 . 1 . . . . 75 GLU CA . 7073 1 228 . 1 1 75 75 GLU N N 15 124.191 0.01 . 1 . . . . 75 GLU N . 7073 1 229 . 1 1 76 76 ILE H H 1 8.204 0.048 . 1 . . . . 76 ILE HN . 7073 1 230 . 1 1 76 76 ILE CA C 13 59.703 0.01 . 1 . . . . 76 ILE CA . 7073 1 231 . 1 1 76 76 ILE N N 15 121.62 0.01 . 1 . . . . 76 ILE N . 7073 1 232 . 1 1 77 77 THR H H 1 8.427 0.048 . 1 . . . . 77 THR HN . 7073 1 233 . 1 1 77 77 THR CA C 13 60.61 0.01 . 1 . . . . 77 THR CA . 7073 1 234 . 1 1 77 77 THR N N 15 116.145 0.01 . 1 . . . . 77 THR N . 7073 1 235 . 1 1 78 78 LEU H H 1 8.612 0.048 . 1 . . . . 78 LEU HN . 7073 1 236 . 1 1 78 78 LEU CA C 13 57.47 0.01 . 1 . . . . 78 LEU CA . 7073 1 237 . 1 1 78 78 LEU N N 15 122.166 0.01 . 1 . . . . 78 LEU N . 7073 1 238 . 1 1 79 79 GLU H H 1 8.258 0.048 . 1 . . . . 79 GLU HN . 7073 1 239 . 1 1 79 79 GLU CA C 13 58.815 0.01 . 1 . . . . 79 GLU CA . 7073 1 240 . 1 1 79 79 GLU N N 15 116.857 0.01 . 1 . . . . 79 GLU N . 7073 1 241 . 1 1 80 80 GLU H H 1 7.655 0.048 . 1 . . . . 80 GLU HN . 7073 1 242 . 1 1 80 80 GLU CA C 13 58.506 0.01 . 1 . . . . 80 GLU CA . 7073 1 243 . 1 1 80 80 GLU N N 15 118.18 0.01 . 1 . . . . 80 GLU N . 7073 1 244 . 1 1 81 81 LEU H H 1 7.836 0.048 . 1 . . . . 81 LEU HN . 7073 1 245 . 1 1 81 81 LEU CA C 13 57.042 0.01 . 1 . . . . 81 LEU CA . 7073 1 246 . 1 1 81 81 LEU N N 15 120.775 0.01 . 1 . . . . 81 LEU N . 7073 1 247 . 1 1 82 82 ILE H H 1 8.046 0.048 . 1 . . . . 82 ILE HN . 7073 1 248 . 1 1 82 82 ILE CA C 13 63.437 0.01 . 1 . . . . 82 ILE CA . 7073 1 249 . 1 1 82 82 ILE N N 15 119.004 0.01 . 1 . . . . 82 ILE N . 7073 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_list_1 _Coupling_constant_list.Entry_ID 7073 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 2 $sample_1 isotropic 7073 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 9 9 SER H H 1 1 . 1 1 9 9 SER HA H 1 1 8.06933 . . . . . . . . . . . . . . 7073 1 2 3JHNHA . 1 1 10 10 LYS H H 1 1 . 1 1 10 10 LYS HA H 1 1 8.5301 . . . . . . . . . . . . . . 7073 1 3 3JHNHA . 1 1 11 11 TRP H H 1 1 . 1 1 11 11 TRP HA H 1 1 8.50349 . . . . . . . . . . . . . . 7073 1 4 3JHNHA . 1 1 13 13 LYS H H 1 1 . 1 1 13 13 LYS HA H 1 1 8.41658 . . . . . . . . . . . . . . 7073 1 5 3JHNHA . 1 1 14 14 PHE H H 1 1 . 1 1 14 14 PHE HA H 1 1 9.25758 . . . . . . . . . . . . . . 7073 1 6 3JHNHA . 1 1 15 15 THR H H 1 1 . 1 1 15 15 THR HA H 1 1 9.07281 . . . . . . . . . . . . . . 7073 1 7 3JHNHA . 1 1 16 16 THR H H 1 1 . 1 1 16 16 THR HA H 1 1 7.18614 . . . . . . . . . . . . . . 7073 1 8 3JHNHA . 1 1 17 17 ASN H H 1 1 . 1 1 17 17 ASN HA H 1 1 10.6957 . . . . . . . . . . . . . . 7073 1 9 3JHNHA . 1 1 18 18 LEU H H 1 1 . 1 1 18 18 LEU HA H 1 1 4.87583 . . . . . . . . . . . . . . 7073 1 10 3JHNHA . 1 1 19 19 THR H H 1 1 . 1 1 19 19 THR HA H 1 1 6.71431 . . . . . . . . . . . . . . 7073 1 11 3JHNHA . 1 1 21 21 GLU H H 1 1 . 1 1 21 21 GLU HA H 1 1 9.96807 . . . . . . . . . . . . . . 7073 1 12 3JHNHA . 1 1 22 22 GLU H H 1 1 . 1 1 22 22 GLU HA H 1 1 5.36612 . . . . . . . . . . . . . . 7073 1 13 3JHNHA . 1 1 23 23 ALA H H 1 1 . 1 1 23 23 ALA HA H 1 1 3.37248 . . . . . . . . . . . . . . 7073 1 14 3JHNHA . 1 1 24 24 LYS H H 1 1 . 1 1 24 24 LYS HA H 1 1 4.10268 . . . . . . . . . . . . . . 7073 1 15 3JHNHA . 1 1 25 25 ILE H H 1 1 . 1 1 25 25 ILE HA H 1 1 6.23019 . . . . . . . . . . . . . . 7073 1 16 3JHNHA . 1 1 26 26 VAL H H 1 1 . 1 1 26 26 VAL HA H 1 1 4.6233 . . . . . . . . . . . . . . 7073 1 17 3JHNHA . 1 1 28 28 TYR H H 1 1 . 1 1 28 28 TYR HA H 1 1 4.55447 . . . . . . . . . . . . . . 7073 1 18 3JHNHA . 1 1 29 29 GLU H H 1 1 . 1 1 29 29 GLU HA H 1 1 4.18851 . . . . . . . . . . . . . . 7073 1 19 3JHNHA . 1 1 30 30 LEU H H 1 1 . 1 1 30 30 LEU HA H 1 1 4.07046 . . . . . . . . . . . . . . 7073 1 20 3JHNHA . 1 1 31 31 SER H H 1 1 . 1 1 31 31 SER HA H 1 1 3.76752 . . . . . . . . . . . . . . 7073 1 21 3JHNHA . 1 1 32 32 THR H H 1 1 . 1 1 32 32 THR HA H 1 1 8.56979 . . . . . . . . . . . . . . 7073 1 22 3JHNHA . 1 1 33 33 ARG H H 1 1 . 1 1 33 33 ARG HA H 1 1 7.49527 . . . . . . . . . . . . . . 7073 1 23 3JHNHA . 1 1 34 34 ASP H H 1 1 . 1 1 34 34 ASP HA H 1 1 9.97283 . . . . . . . . . . . . . . 7073 1 24 3JHNHA . 1 1 35 35 GLU H H 1 1 . 1 1 35 35 GLU HA H 1 1 5.87023 . . . . . . . . . . . . . . 7073 1 25 3JHNHA . 1 1 36 36 PHE H H 1 1 . 1 1 36 36 PHE HA H 1 1 8.68544 . . . . . . . . . . . . . . 7073 1 26 3JHNHA . 1 1 38 38 ARG H H 1 1 . 1 1 38 38 ARG HA H 1 1 7.01806 . . . . . . . . . . . . . . 7073 1 27 3JHNHA . 1 1 40 40 PHE H H 1 1 . 1 1 40 40 PHE HA H 1 1 8.59456 . . . . . . . . . . . . . . 7073 1 28 3JHNHA . 1 1 42 42 ASN H H 1 1 . 1 1 42 42 ASN HA H 1 1 9.19409 . . . . . . . . . . . . . . 7073 1 29 3JHNHA . 1 1 45 45 ALA H H 1 1 . 1 1 45 45 ALA HA H 1 1 8.25813 . . . . . . . . . . . . . . 7073 1 30 3JHNHA . 1 1 46 46 LYS H H 1 1 . 1 1 46 46 LYS HA H 1 1 6.93637 . . . . . . . . . . . . . . 7073 1 31 3JHNHA . 1 1 47 47 VAL H H 1 1 . 1 1 47 47 VAL HA H 1 1 8.88801 . . . . . . . . . . . . . . 7073 1 32 3JHNHA . 1 1 48 48 ALA H H 1 1 . 1 1 48 48 ALA HA H 1 1 8.03862 . . . . . . . . . . . . . . 7073 1 33 3JHNHA . 1 1 49 49 GLU H H 1 1 . 1 1 49 49 GLU HA H 1 1 8.59095 . . . . . . . . . . . . . . 7073 1 34 3JHNHA . 1 1 50 50 VAL H H 1 1 . 1 1 50 50 VAL HA H 1 1 9.21407 . . . . . . . . . . . . . . 7073 1 35 3JHNHA . 1 1 51 51 VAL H H 1 1 . 1 1 51 51 VAL HA H 1 1 9.21573 . . . . . . . . . . . . . . 7073 1 36 3JHNHA . 1 1 52 52 ILE H H 1 1 . 1 1 52 52 ILE HA H 1 1 9.86387 . . . . . . . . . . . . . . 7073 1 37 3JHNHA . 1 1 54 54 ASP H H 1 1 . 1 1 54 54 ASP HA H 1 1 5.43856 . . . . . . . . . . . . . . 7073 1 38 3JHNHA . 1 1 55 55 SER H H 1 1 . 1 1 55 55 SER HA H 1 1 7.72399 . . . . . . . . . . . . . . 7073 1 39 3JHNHA . 1 1 56 56 LYS H H 1 1 . 1 1 56 56 LYS HA H 1 1 9.20635 . . . . . . . . . . . . . . 7073 1 40 3JHNHA . 1 1 57 57 VAL H H 1 1 . 1 1 57 57 VAL HA H 1 1 7.97792 . . . . . . . . . . . . . . 7073 1 41 3JHNHA . 1 1 59 59 ILE H H 1 1 . 1 1 59 59 ILE HA H 1 1 9.97451 . . . . . . . . . . . . . . 7073 1 42 3JHNHA . 1 1 60 60 GLU H H 1 1 . 1 1 60 60 GLU HA H 1 1 5.3323 . . . . . . . . . . . . . . 7073 1 43 3JHNHA . 1 1 61 61 GLU H H 1 1 . 1 1 61 61 GLU HA H 1 1 5.49248 . . . . . . . . . . . . . . 7073 1 44 3JHNHA . 1 1 62 62 LEU H H 1 1 . 1 1 62 62 LEU HA H 1 1 5.02254 . . . . . . . . . . . . . . 7073 1 45 3JHNHA . 1 1 63 63 LYS H H 1 1 . 1 1 63 63 LYS HA H 1 1 3.67101 . . . . . . . . . . . . . . 7073 1 46 3JHNHA . 1 1 64 64 GLU H H 1 1 . 1 1 64 64 GLU HA H 1 1 5.0965 . . . . . . . . . . . . . . 7073 1 47 3JHNHA . 1 1 65 65 LYS H H 1 1 . 1 1 65 65 LYS HA H 1 1 4.65228 . . . . . . . . . . . . . . 7073 1 48 3JHNHA . 1 1 66 66 LEU H H 1 1 . 1 1 66 66 LEU HA H 1 1 6.90866 . . . . . . . . . . . . . . 7073 1 49 3JHNHA . 1 1 67 67 LYS H H 1 1 . 1 1 67 67 LYS HA H 1 1 6.92456 . . . . . . . . . . . . . . 7073 1 50 3JHNHA . 1 1 68 68 GLY H H 1 2 . 1 1 68 68 GLY HA H 1 2 5.58823 . . . . . . . . . . . . . . 7073 1 51 3JHNHA . 1 1 69 69 GLU H H 1 1 . 1 1 69 69 GLU HA H 1 1 8.22885 . . . . . . . . . . . . . . 7073 1 52 3JHNHA . 1 1 70 70 VAL H H 1 1 . 1 1 70 70 VAL HA H 1 1 5.45416 . . . . . . . . . . . . . . 7073 1 53 3JHNHA . 1 1 71 71 ILE H H 1 1 . 1 1 71 71 ILE HA H 1 1 10.7078 . . . . . . . . . . . . . . 7073 1 54 3JHNHA . 1 1 72 72 GLU H H 1 1 . 1 1 72 72 GLU HA H 1 1 7.09799 . . . . . . . . . . . . . . 7073 1 55 3JHNHA . 1 1 73 73 GLU H H 1 1 . 1 1 73 73 GLU HA H 1 1 11.2795 . . . . . . . . . . . . . . 7073 1 56 3JHNHA . 1 1 74 74 LYS H H 1 1 . 1 1 74 74 LYS HA H 1 1 7.3151 . . . . . . . . . . . . . . 7073 1 57 3JHNHA . 1 1 75 75 GLU H H 1 1 . 1 1 75 75 GLU HA H 1 1 6.71634 . . . . . . . . . . . . . . 7073 1 58 3JHNHA . 1 1 76 76 ILE H H 1 1 . 1 1 76 76 ILE HA H 1 1 9.02702 . . . . . . . . . . . . . . 7073 1 59 3JHNHA . 1 1 82 82 ILE H H 1 1 . 1 1 82 82 ILE HA H 1 1 9.97221 . . . . . . . . . . . . . . 7073 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 7073 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 3 $sample_2 anisotropic 7073 1 . . 1 $sample_3 anisotropic 7073 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNHN . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER N N 15 . 4.445 . . 1 . . . . . . . . . . . 7073 1 2 DNHN . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS N N 15 . 5.241 . . 1 . . . . . . . . . . . 7073 1 3 DNHN . 1 1 11 11 TRP H H 1 . . 1 1 11 11 TRP N N 15 . 5.191 . . 1 . . . . . . . . . . . 7073 1 4 DNHN . 1 1 12 12 ILE H H 1 . . 1 1 12 12 ILE N N 15 . 3.583 . . 1 . . . . . . . . . . . 7073 1 5 DNHN . 1 1 13 13 LYS H H 1 . . 1 1 13 13 LYS N N 15 . 0.092 . . 1 . . . . . . . . . . . 7073 1 6 DNHN . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE N N 15 . 0.272 . . 1 . . . . . . . . . . . 7073 1 7 DNHN . 1 1 15 15 THR H H 1 . . 1 1 15 15 THR N N 15 . -5.025 . . 1 . . . . . . . . . . . 7073 1 8 DNHN . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR N N 15 . -7.504 . . 1 . . . . . . . . . . . 7073 1 9 DNHN . 1 1 17 17 ASN H H 1 . . 1 1 17 17 ASN N N 15 . -8.907 . . 1 . . . . . . . . . . . 7073 1 10 DNHN . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU N N 15 . 4.188 . . 1 . . . . . . . . . . . 7073 1 11 DNHN . 1 1 19 19 THR H H 1 . . 1 1 19 19 THR N N 15 . -0.232 . . 1 . . . . . . . . . . . 7073 1 12 DNHN . 1 1 21 21 GLU H H 1 . . 1 1 21 21 GLU N N 15 . 0.284 . . 1 . . . . . . . . . . . 7073 1 13 DNHN . 1 1 22 22 GLU H H 1 . . 1 1 22 22 GLU N N 15 . -1.186 . . 1 . . . . . . . . . . . 7073 1 14 DNHN . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA N N 15 . -7.86 . . 1 . . . . . . . . . . . 7073 1 15 DNHN . 1 1 25 25 ILE H H 1 . . 1 1 25 25 ILE N N 15 . -0.1 . . 1 . . . . . . . . . . . 7073 1 16 DNHN . 1 1 27 27 GLN H H 1 . . 1 1 27 27 GLN N N 15 . -8.164 . . 1 . . . . . . . . . . . 7073 1 17 DNHN . 1 1 28 28 TYR H H 1 . . 1 1 28 28 TYR N N 15 . -1.614 . . 1 . . . . . . . . . . . 7073 1 18 DNHN . 1 1 29 29 GLU H H 1 . . 1 1 29 29 GLU N N 15 . -2.893 . . 1 . . . . . . . . . . . 7073 1 19 DNHN . 1 1 30 30 LEU H H 1 . . 1 1 30 30 LEU N N 15 . -8.119 . . 1 . . . . . . . . . . . 7073 1 20 DNHN . 1 1 31 31 SER H H 1 . . 1 1 31 31 SER N N 15 . -6.123 . . 1 . . . . . . . . . . . 7073 1 21 DNHN . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG N N 15 . -2.922 . . 1 . . . . . . . . . . . 7073 1 22 DNHN . 1 1 34 34 ASP H H 1 . . 1 1 34 34 ASP N N 15 . 3.034 . . 1 . . . . . . . . . . . 7073 1 23 DNHN . 1 1 35 35 GLU H H 1 . . 1 1 35 35 GLU N N 15 . 6.798 . . 1 . . . . . . . . . . . 7073 1 24 DNHN . 1 1 36 36 PHE H H 1 . . 1 1 36 36 PHE N N 15 . 4.416 . . 1 . . . . . . . . . . . 7073 1 25 DNHN . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG N N 15 . -1.285 . . 1 . . . . . . . . . . . 7073 1 26 DNHN . 1 1 39 39 VAL H H 1 . . 1 1 39 39 VAL N N 15 . 0.493 . . 1 . . . . . . . . . . . 7073 1 27 DNHN . 1 1 40 40 PHE H H 1 . . 1 1 40 40 PHE N N 15 . -0.645 . . 1 . . . . . . . . . . . 7073 1 28 DNHN . 1 1 42 42 ASN H H 1 . . 1 1 42 42 ASN N N 15 . -1.516 . . 1 . . . . . . . . . . . 7073 1 29 DNHN . 1 1 44 44 TYR H H 1 . . 1 1 44 44 TYR N N 15 . 6.64 . . 1 . . . . . . . . . . . 7073 1 30 DNHN . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS N N 15 . 2.852 . . 1 . . . . . . . . . . . 7073 1 31 DNHN . 1 1 47 47 VAL H H 1 . . 1 1 47 47 VAL N N 15 . -1.831 . . 1 . . . . . . . . . . . 7073 1 32 DNHN . 1 1 48 48 ALA H H 1 . . 1 1 48 48 ALA N N 15 . -0.163 . . 1 . . . . . . . . . . . 7073 1 33 DNHN . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU N N 15 . 0.291 . . 1 . . . . . . . . . . . 7073 1 34 DNHN . 1 1 50 50 VAL H H 1 . . 1 1 50 50 VAL N N 15 . 3.222 . . 1 . . . . . . . . . . . 7073 1 35 DNHN . 1 1 51 51 VAL H H 1 . . 1 1 51 51 VAL N N 15 . 3.912 . . 1 . . . . . . . . . . . 7073 1 36 DNHN . 1 1 52 52 ILE H H 1 . . 1 1 52 52 ILE N N 15 . 3.935 . . 1 . . . . . . . . . . . 7073 1 37 DNHN . 1 1 54 54 ASP H H 1 . . 1 1 54 54 ASP N N 15 . 5.882 . . 1 . . . . . . . . . . . 7073 1 38 DNHN . 1 1 55 55 SER H H 1 . . 1 1 55 55 SER N N 15 . 4.878 . . 1 . . . . . . . . . . . 7073 1 39 DNHN . 1 1 56 56 LYS H H 1 . . 1 1 56 56 LYS N N 15 . -1.418 . . 1 . . . . . . . . . . . 7073 1 40 DNHN . 1 1 57 57 VAL H H 1 . . 1 1 57 57 VAL N N 15 . 4.104 . . 1 . . . . . . . . . . . 7073 1 41 DNHN . 1 1 59 59 ILE H H 1 . . 1 1 59 59 ILE N N 15 . -0.939 . . 1 . . . . . . . . . . . 7073 1 42 DNHN . 1 1 60 60 GLU H H 1 . . 1 1 60 60 GLU N N 15 . -10.867 . . 1 . . . . . . . . . . . 7073 1 43 DNHN . 1 1 61 61 GLU H H 1 . . 1 1 61 61 GLU N N 15 . -4.952 . . 1 . . . . . . . . . . . 7073 1 44 DNHN . 1 1 63 63 LYS H H 1 . . 1 1 63 63 LYS N N 15 . -10.043 . . 1 . . . . . . . . . . . 7073 1 45 DNHN . 1 1 64 64 GLU H H 1 . . 1 1 64 64 GLU N N 15 . -11.157 . . 1 . . . . . . . . . . . 7073 1 46 DNHN . 1 1 65 65 LYS H H 1 . . 1 1 65 65 LYS N N 15 . -7.349 . . 1 . . . . . . . . . . . 7073 1 47 DNHN . 1 1 66 66 LEU H H 1 . . 1 1 66 66 LEU N N 15 . -8.534 . . 1 . . . . . . . . . . . 7073 1 48 DNHN . 1 1 67 67 LYS H H 1 . . 1 1 67 67 LYS N N 15 . -9.038 . . 1 . . . . . . . . . . . 7073 1 49 DNHN . 1 1 68 68 GLY H H 1 . . 1 1 68 68 GLY N N 15 . -7.722 . . 1 . . . . . . . . . . . 7073 1 50 DNHN . 1 1 69 69 GLU H H 1 . . 1 1 69 69 GLU N N 15 . -8.98 . . 1 . . . . . . . . . . . 7073 1 51 DNHN . 1 1 70 70 VAL H H 1 . . 1 1 70 70 VAL N N 15 . -3.698 . . 1 . . . . . . . . . . . 7073 1 52 DNHN . 1 1 71 71 ILE H H 1 . . 1 1 71 71 ILE N N 15 . 3.88 . . 1 . . . . . . . . . . . 7073 1 53 DNHN . 1 1 72 72 GLU H H 1 . . 1 1 72 72 GLU N N 15 . 3.435 . . 1 . . . . . . . . . . . 7073 1 54 DNHN . 1 1 74 74 LYS H H 1 . . 1 1 74 74 LYS N N 15 . 4.185 . . 1 . . . . . . . . . . . 7073 1 55 DNHN . 1 1 75 75 GLU H H 1 . . 1 1 75 75 GLU N N 15 . 5.435 . . 1 . . . . . . . . . . . 7073 1 56 DNHN . 1 1 76 76 ILE H H 1 . . 1 1 76 76 ILE N N 15 . 1.926 . . 1 . . . . . . . . . . . 7073 1 57 DNHN . 1 1 77 77 THR H H 1 . . 1 1 77 77 THR N N 15 . 4.376 . . 1 . . . . . . . . . . . 7073 1 58 DNHN . 1 1 78 78 LEU H H 1 . . 1 1 78 78 LEU N N 15 . -8.357 . . 1 . . . . . . . . . . . 7073 1 59 DNHN . 1 1 79 79 GLU H H 1 . . 1 1 79 79 GLU N N 15 . -6.909 . . 1 . . . . . . . . . . . 7073 1 60 DNHN . 1 1 80 80 GLU H H 1 . . 1 1 80 80 GLU N N 15 . -3.612 . . 1 . . . . . . . . . . . 7073 1 61 DNHN . 1 1 81 81 LEU H H 1 . . 1 1 81 81 LEU N N 15 . -9.606 . . 1 . . . . . . . . . . . 7073 1 62 DNHN . 1 1 82 82 ILE H H 1 . . 1 1 82 82 ILE N N 15 . -4.655 . . 1 . . . . . . . . . . . 7073 1 63 DCAHA . 1 1 9 9 SER HA H 1 . . 1 1 9 9 SER CA C 13 . -4.254 . . 1 . . . . . . . . . . . 7073 1 64 DCAHA . 1 1 10 10 LYS HA H 1 . . 1 1 10 10 LYS CA C 13 . -13.044 . . 1 . . . . . . . . . . . 7073 1 65 DCAHA . 1 1 11 11 TRP HA H 1 . . 1 1 11 11 TRP CA C 13 . -24.523 . . 1 . . . . . . . . . . . 7073 1 66 DCAHA . 1 1 12 12 ILE HA H 1 . . 1 1 12 12 ILE CA C 13 . -2.138 . . 1 . . . . . . . . . . . 7073 1 67 DCAHA . 1 1 13 13 LYS HA H 1 . . 1 1 13 13 LYS CA C 13 . -1.105 . . 1 . . . . . . . . . . . 7073 1 68 DCAHA . 1 1 14 14 PHE HA H 1 . . 1 1 14 14 PHE CA C 13 . 6.792 . . 1 . . . . . . . . . . . 7073 1 69 DCAHA . 1 1 15 15 THR HA H 1 . . 1 1 15 15 THR CA C 13 . 13.325 . . 1 . . . . . . . . . . . 7073 1 70 DCAHA . 1 1 16 16 THR HA H 1 . . 1 1 16 16 THR CA C 13 . 13.599 . . 1 . . . . . . . . . . . 7073 1 71 DCAHA . 1 1 17 17 ASN HA H 1 . . 1 1 17 17 ASN CA C 13 . 13.422 . . 1 . . . . . . . . . . . 7073 1 72 DCAHA . 1 1 18 18 LEU HA H 1 . . 1 1 18 18 LEU CA C 13 . -7.91 . . 1 . . . . . . . . . . . 7073 1 73 DCAHA . 1 1 19 19 THR HA H 1 . . 1 1 19 19 THR CA C 13 . -2.408 . . 1 . . . . . . . . . . . 7073 1 74 DCAHA . 1 1 21 21 GLU HA H 1 . . 1 1 21 21 GLU CA C 13 . -2.087 . . 1 . . . . . . . . . . . 7073 1 75 DCAHA . 1 1 22 22 GLU HA H 1 . . 1 1 22 22 GLU CA C 13 . -10.649 . . 1 . . . . . . . . . . . 7073 1 76 DCAHA . 1 1 23 23 ALA HA H 1 . . 1 1 23 23 ALA CA C 13 . 15.549 . . 1 . . . . . . . . . . . 7073 1 77 DCAHA . 1 1 25 25 ILE HA H 1 . . 1 1 25 25 ILE CA C 13 . -5.181 . . 1 . . . . . . . . . . . 7073 1 78 DCAHA . 1 1 27 27 GLN HA H 1 . . 1 1 27 27 GLN CA C 13 . 13.674 . . 1 . . . . . . . . . . . 7073 1 79 DCAHA . 1 1 28 28 TYR HA H 1 . . 1 1 28 28 TYR CA C 13 . -7.932 . . 1 . . . . . . . . . . . 7073 1 80 DCAHA . 1 1 29 29 GLU HA H 1 . . 1 1 29 29 GLU CA C 13 . -4.975 . . 1 . . . . . . . . . . . 7073 1 81 DCAHA . 1 1 30 30 LEU HA H 1 . . 1 1 30 30 LEU CA C 13 . 17.412 . . 1 . . . . . . . . . . . 7073 1 82 DCAHA . 1 1 31 31 SER HA H 1 . . 1 1 31 31 SER CA C 13 . -6.914 . . 1 . . . . . . . . . . . 7073 1 83 DCAHA . 1 1 33 33 ARG HA H 1 . . 1 1 33 33 ARG CA C 13 . 1.235 . . 1 . . . . . . . . . . . 7073 1 84 DCAHA . 1 1 34 34 ASP HA H 1 . . 1 1 34 34 ASP CA C 13 . 0.162 . . 1 . . . . . . . . . . . 7073 1 85 DCAHA . 1 1 36 36 PHE HA H 1 . . 1 1 36 36 PHE CA C 13 . -4.269 . . 1 . . . . . . . . . . . 7073 1 86 DCAHA . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG CA C 13 . -3.895 . . 1 . . . . . . . . . . . 7073 1 87 DCAHA . 1 1 40 40 PHE HA H 1 . . 1 1 40 40 PHE CA C 13 . -13.443 . . 1 . . . . . . . . . . . 7073 1 88 DCAHA . 1 1 42 42 ASN HA H 1 . . 1 1 42 42 ASN CA C 13 . -1.025 . . 1 . . . . . . . . . . . 7073 1 89 DCAHA . 1 1 44 44 TYR HA H 1 . . 1 1 44 44 TYR CA C 13 . -7.663 . . 1 . . . . . . . . . . . 7073 1 90 DCAHA . 1 1 46 46 LYS HA H 1 . . 1 1 46 46 LYS CA C 13 . -4.558 . . 1 . . . . . . . . . . . 7073 1 91 DCAHA . 1 1 47 47 VAL HA H 1 . . 1 1 47 47 VAL CA C 13 . 3.317 . . 1 . . . . . . . . . . . 7073 1 92 DCAHA . 1 1 48 48 ALA HA H 1 . . 1 1 48 48 ALA CA C 13 . 5.605 . . 1 . . . . . . . . . . . 7073 1 93 DCAHA . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU CA C 13 . 0.342 . . 1 . . . . . . . . . . . 7073 1 94 DCAHA . 1 1 50 50 VAL HA H 1 . . 1 1 50 50 VAL CA C 13 . 2.139 . . 1 . . . . . . . . . . . 7073 1 95 DCAHA . 1 1 51 51 VAL HA H 1 . . 1 1 51 51 VAL CA C 13 . -3.99 . . 1 . . . . . . . . . . . 7073 1 96 DCAHA . 1 1 52 52 ILE HA H 1 . . 1 1 52 52 ILE CA C 13 . 2.318 . . 1 . . . . . . . . . . . 7073 1 97 DCAHA . 1 1 54 54 ASP HA H 1 . . 1 1 54 54 ASP CA C 13 . 1.114 . . 1 . . . . . . . . . . . 7073 1 98 DCAHA . 1 1 55 55 SER HA H 1 . . 1 1 55 55 SER CA C 13 . 0.691 . . 1 . . . . . . . . . . . 7073 1 99 DCAHA . 1 1 56 56 LYS HA H 1 . . 1 1 56 56 LYS CA C 13 . 8.292 . . 1 . . . . . . . . . . . 7073 1 100 DCAHA . 1 1 57 57 VAL HA H 1 . . 1 1 57 57 VAL CA C 13 . -3.971 . . 1 . . . . . . . . . . . 7073 1 101 DCAHA . 1 1 59 59 ILE HA H 1 . . 1 1 59 59 ILE CA C 13 . -0.362 . . 1 . . . . . . . . . . . 7073 1 102 DCAHA . 1 1 60 60 GLU HA H 1 . . 1 1 60 60 GLU CA C 13 . 5.251 . . 1 . . . . . . . . . . . 7073 1 103 DCAHA . 1 1 61 61 GLU HA H 1 . . 1 1 61 61 GLU CA C 13 . -9.751 . . 1 . . . . . . . . . . . 7073 1 104 DCAHA . 1 1 63 63 LYS HA H 1 . . 1 1 63 63 LYS CA C 13 . 12.613 . . 1 . . . . . . . . . . . 7073 1 105 DCAHA . 1 1 64 64 GLU HA H 1 . . 1 1 64 64 GLU CA C 13 . -0.626 . . 1 . . . . . . . . . . . 7073 1 106 DCAHA . 1 1 65 65 LYS HA H 1 . . 1 1 65 65 LYS CA C 13 . -8.311 . . 1 . . . . . . . . . . . 7073 1 107 DCAHA . 1 1 66 66 LEU HA H 1 . . 1 1 66 66 LEU CA C 13 . 6 . . 1 . . . . . . . . . . . 7073 1 108 DCAHA . 1 1 67 67 LYS HA H 1 . . 1 1 67 67 LYS CA C 13 . 3.264 . . 1 . . . . . . . . . . . 7073 1 109 DCAHA . 1 1 69 69 GLU HA H 1 . . 1 1 69 69 GLU CA C 13 . 12.731 . . 1 . . . . . . . . . . . 7073 1 110 DCAHA . 1 1 70 70 VAL HA H 1 . . 1 1 70 70 VAL CA C 13 . -2.366 . . 1 . . . . . . . . . . . 7073 1 111 DCAHA . 1 1 71 71 ILE HA H 1 . . 1 1 71 71 ILE CA C 13 . -4.556 . . 1 . . . . . . . . . . . 7073 1 112 DCAHA . 1 1 72 72 GLU HA H 1 . . 1 1 72 72 GLU CA C 13 . 4.313 . . 1 . . . . . . . . . . . 7073 1 113 DCAHA . 1 1 74 74 LYS HA H 1 . . 1 1 74 74 LYS CA C 13 . 1.086 . . 1 . . . . . . . . . . . 7073 1 114 DCAHA . 1 1 75 75 GLU HA H 1 . . 1 1 75 75 GLU CA C 13 . -7.684 . . 1 . . . . . . . . . . . 7073 1 115 DCAHA . 1 1 76 76 ILE HA H 1 . . 1 1 76 76 ILE CA C 13 . -10.532 . . 1 . . . . . . . . . . . 7073 1 116 DCAHA . 1 1 77 77 THR HA H 1 . . 1 1 77 77 THR CA C 13 . 15.982 . . 1 . . . . . . . . . . . 7073 1 117 DCAHA . 1 1 78 78 LEU HA H 1 . . 1 1 78 78 LEU CA C 13 . -11.067 . . 1 . . . . . . . . . . . 7073 1 118 DCAHA . 1 1 79 79 GLU HA H 1 . . 1 1 79 79 GLU CA C 13 . 13.299 . . 1 . . . . . . . . . . . 7073 1 119 DCAHA . 1 1 80 80 GLU HA H 1 . . 1 1 80 80 GLU CA C 13 . -11.189 . . 1 . . . . . . . . . . . 7073 1 120 DCAHA . 1 1 81 81 LEU HA H 1 . . 1 1 81 81 LEU CA C 13 . 8.81 . . 1 . . . . . . . . . . . 7073 1 121 DCAHA . 1 1 82 82 ILE HA H 1 . . 1 1 82 82 ILE CA C 13 . 2.62 . . 1 . . . . . . . . . . . 7073 1 122 DNHN . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER N N 15 . 8.21 . . 1 . . . . . . . . . . . 7073 1 123 DNHN . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS N N 15 . 8.234 . . 1 . . . . . . . . . . . 7073 1 124 DNHN . 1 1 11 11 TRP H H 1 . . 1 1 11 11 TRP N N 15 . -0.932 . . 1 . . . . . . . . . . . 7073 1 125 DNHN . 1 1 12 12 ILE H H 1 . . 1 1 12 12 ILE N N 15 . -0.891 . . 1 . . . . . . . . . . . 7073 1 126 DNHN . 1 1 13 13 LYS H H 1 . . 1 1 13 13 LYS N N 15 . -7.15 . . 1 . . . . . . . . . . . 7073 1 127 DNHN . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE N N 15 . -9.516 . . 1 . . . . . . . . . . . 7073 1 128 DNHN . 1 1 15 15 THR H H 1 . . 1 1 15 15 THR N N 15 . -3.642 . . 1 . . . . . . . . . . . 7073 1 129 DNHN . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR N N 15 . -5.181 . . 1 . . . . . . . . . . . 7073 1 130 DNHN . 1 1 17 17 ASN H H 1 . . 1 1 17 17 ASN N N 15 . 10.633 . . 1 . . . . . . . . . . . 7073 1 131 DNHN . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU N N 15 . -0.507 . . 1 . . . . . . . . . . . 7073 1 132 DNHN . 1 1 19 19 THR H H 1 . . 1 1 19 19 THR N N 15 . -1.396 . . 1 . . . . . . . . . . . 7073 1 133 DNHN . 1 1 21 21 GLU H H 1 . . 1 1 21 21 GLU N N 15 . -2.321 . . 1 . . . . . . . . . . . 7073 1 134 DNHN . 1 1 22 22 GLU H H 1 . . 1 1 22 22 GLU N N 15 . 0.267 . . 1 . . . . . . . . . . . 7073 1 135 DNHN . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA N N 15 . 0.346 . . 1 . . . . . . . . . . . 7073 1 136 DNHN . 1 1 25 25 ILE H H 1 . . 1 1 25 25 ILE N N 15 . 5.259 . . 1 . . . . . . . . . . . 7073 1 137 DNHN . 1 1 27 27 GLN H H 1 . . 1 1 27 27 GLN N N 15 . 1.643 . . 1 . . . . . . . . . . . 7073 1 138 DNHN . 1 1 28 28 TYR H H 1 . . 1 1 28 28 TYR N N 15 . -2.896 . . 1 . . . . . . . . . . . 7073 1 139 DNHN . 1 1 29 29 GLU H H 1 . . 1 1 29 29 GLU N N 15 . -0.543 . . 1 . . . . . . . . . . . 7073 1 140 DNHN . 1 1 30 30 LEU H H 1 . . 1 1 30 30 LEU N N 15 . -2.366 . . 1 . . . . . . . . . . . 7073 1 141 DNHN . 1 1 31 31 SER H H 1 . . 1 1 31 31 SER N N 15 . -2.596 . . 1 . . . . . . . . . . . 7073 1 142 DNHN . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG N N 15 . -3.618 . . 1 . . . . . . . . . . . 7073 1 143 DNHN . 1 1 34 34 ASP H H 1 . . 1 1 34 34 ASP N N 15 . 2.817 . . 1 . . . . . . . . . . . 7073 1 144 DNHN . 1 1 36 36 PHE H H 1 . . 1 1 36 36 PHE N N 15 . -1.385 . . 1 . . . . . . . . . . . 7073 1 145 DNHN . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG N N 15 . -5.151 . . 1 . . . . . . . . . . . 7073 1 146 DNHN . 1 1 40 40 PHE H H 1 . . 1 1 40 40 PHE N N 15 . -3.207 . . 1 . . . . . . . . . . . 7073 1 147 DNHN . 1 1 42 42 ASN H H 1 . . 1 1 42 42 ASN N N 15 . -1.578 . . 1 . . . . . . . . . . . 7073 1 148 DNHN . 1 1 44 44 TYR H H 1 . . 1 1 44 44 TYR N N 15 . 0.376 . . 1 . . . . . . . . . . . 7073 1 149 DNHN . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS N N 15 . 5.238 . . 1 . . . . . . . . . . . 7073 1 150 DNHN . 1 1 47 47 VAL H H 1 . . 1 1 47 47 VAL N N 15 . -0.013 . . 1 . . . . . . . . . . . 7073 1 151 DNHN . 1 1 48 48 ALA H H 1 . . 1 1 48 48 ALA N N 15 . 6.424 . . 1 . . . . . . . . . . . 7073 1 152 DNHN . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU N N 15 . -3.893 . . 1 . . . . . . . . . . . 7073 1 153 DNHN . 1 1 50 50 VAL H H 1 . . 1 1 50 50 VAL N N 15 . -2.444 . . 1 . . . . . . . . . . . 7073 1 154 DNHN . 1 1 51 51 VAL H H 1 . . 1 1 51 51 VAL N N 15 . 8.223 . . 1 . . . . . . . . . . . 7073 1 155 DNHN . 1 1 52 52 ILE H H 1 . . 1 1 52 52 ILE N N 15 . 1.987 . . 1 . . . . . . . . . . . 7073 1 156 DNHN . 1 1 54 54 ASP H H 1 . . 1 1 54 54 ASP N N 15 . -2.549 . . 1 . . . . . . . . . . . 7073 1 157 DNHN . 1 1 55 55 SER H H 1 . . 1 1 55 55 SER N N 15 . 1.977 . . 1 . . . . . . . . . . . 7073 1 158 DNHN . 1 1 56 56 LYS H H 1 . . 1 1 56 56 LYS N N 15 . -3.047 . . 1 . . . . . . . . . . . 7073 1 159 DNHN . 1 1 57 57 VAL H H 1 . . 1 1 57 57 VAL N N 15 . -1.731 . . 1 . . . . . . . . . . . 7073 1 160 DNHN . 1 1 59 59 ILE H H 1 . . 1 1 59 59 ILE N N 15 . 1.341 . . 1 . . . . . . . . . . . 7073 1 161 DNHN . 1 1 60 60 GLU H H 1 . . 1 1 60 60 GLU N N 15 . -2.576 . . 1 . . . . . . . . . . . 7073 1 162 DNHN . 1 1 61 61 GLU H H 1 . . 1 1 61 61 GLU N N 15 . -4.946 . . 1 . . . . . . . . . . . 7073 1 163 DNHN . 1 1 62 62 LEU H H 1 . . 1 1 62 62 LEU N N 15 . -1.431 . . 1 . . . . . . . . . . . 7073 1 164 DNHN . 1 1 63 63 LYS H H 1 . . 1 1 63 63 LYS N N 15 . -5.562 . . 1 . . . . . . . . . . . 7073 1 165 DNHN . 1 1 64 64 GLU H H 1 . . 1 1 64 64 GLU N N 15 . -8.971 . . 1 . . . . . . . . . . . 7073 1 166 DNHN . 1 1 65 65 LYS H H 1 . . 1 1 65 65 LYS N N 15 . -3.707 . . 1 . . . . . . . . . . . 7073 1 167 DNHN . 1 1 66 66 LEU H H 1 . . 1 1 66 66 LEU N N 15 . 2.363 . . 1 . . . . . . . . . . . 7073 1 168 DNHN . 1 1 67 67 LYS H H 1 . . 1 1 67 67 LYS N N 15 . 5.001 . . 1 . . . . . . . . . . . 7073 1 169 DNHN . 1 1 69 69 GLU H H 1 . . 1 1 69 69 GLU N N 15 . 4.448 . . 1 . . . . . . . . . . . 7073 1 170 DNHN . 1 1 70 70 VAL H H 1 . . 1 1 70 70 VAL N N 15 . 6.936 . . 1 . . . . . . . . . . . 7073 1 171 DNHN . 1 1 71 71 ILE H H 1 . . 1 1 71 71 ILE N N 15 . -2.415 . . 1 . . . . . . . . . . . 7073 1 172 DNHN . 1 1 72 72 GLU H H 1 . . 1 1 72 72 GLU N N 15 . -0.885 . . 1 . . . . . . . . . . . 7073 1 stop_ save_